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Compound Detail

CHEMBL3612338

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O=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(Oc2ccc(Cl)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3612338
Phase Preclinical
Structure Type MOL
InChI Key CXUXDNNMJVCAFH-UHFFFAOYSA-N
8
Targets
21
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

373.8
MW (Da)
3.27
ALogP
7
HBA
1
HBD
112.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12ClN5O4
MW 373.76
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -2.01

Activity Summary

IC50 21 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 8.1 8.1 8.0 2
Leishmania donovani
CHEMBL367
 IC50 7.47 7.47 34.0 2
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.93 5.4833 1180.0 3
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.89 5.885 1300.0 2
Mycobacterium tuberculosis
CHEMBL360
 IC50 4.89 4.3771 13000.0 7
Vero
CHEMBL391
 IC50 4.72 4.72 19000.0 1
L6
CHEMBL614793
 IC50 4.54 4.54 28900.0 3
ADMET
CHEMBL612558
 IC50 4.1 4.1 80000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 8.0 nM 8.1 Trypanocidal activity against Trypanosoma cruzi Tulahuen C4 amastigotes intra-pe... 27543881
Trypanosoma cruzi IC50 = 8.0 nM 8.1 Antiparasitic activity against amastigote stage of Trypanosoma cruzi Tulahuen C4... 26344593
Leishmania donovani IC50 = 34.0 nM 7.47 Antiparasitic activity against axenic amastigote stage of Leishmania donovani MH... 26344593
Leishmania donovani IC50 = 34.0 nM 7.47 Antiprotozoal activity against Leishmania donovani MHOM/ET/67/L82 alamar blue st... 27543881
Trypanosoma brucei brucei IC50 = 1180.0 nM 5.93 Antiparasitic activity against blood stream form of Trypanosoma brucei brucei ov... 26344593
Trypanosoma brucei rhodesiense IC50 = 1300.0 nM 5.89 Antiparasitic activity against trypomastigote stage of Trypanosoma brucei rhodes... 26344593
Trypanosoma brucei rhodesiense IC50 = 1330.0 nM 5.88 Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 trypomasti... 27543881
Trypanosoma brucei brucei IC50 = 5090.0 nM 5.29 Antiparasitic activity against wild type blood stream form of Trypanosoma brucei... 26344593
Trypanosoma brucei brucei IC50 = 5900.0 nM 5.23 Antiparasitic activity against blood stream form of Trypanosoma brucei brucei ov... 26344593
Mycobacterium tuberculosis IC50 = 13000.0 nM 4.89 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 afte... 28993106
Vero IC50 = 19000.0 nM 4.72 Cytotoxicity against African green monkey Vero cells after 2 days by CellTiter-G... 28993106
L6 IC50 = 29000.0 nM 4.54 Cytotoxicity against rat L6 cells assessed as growth inhibition after 72 hrs by ... 26344593
L6 IC50 = 29000.0 nM 4.54 Cytotoxicity against rat L6 cells after 2 days by CellTiter-Glo luminescent cell... 28993106
L6 IC50 = 28900.0 nM 4.54 Cytotoxicity against rat L6 cells assessed as reduction in cell viability by ala... 27543881
Mycobacterium tuberculosis IC50 = 36000.0 nM 4.44 Antitubercular activity against isoniazid-resistant Mycobacterium tuberculosis I... 28993106
Mycobacterium tuberculosis IC50 = 51000.0 nM 4.29 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 afte... 28993106
Mycobacterium tuberculosis IC50 = 54000.0 nM 4.27 Antitubercular activity against isoniazid-resistant Mycobacterium tuberculosis H... 28993106
Mycobacterium tuberculosis IC50 = 55000.0 nM 4.26 Antitubercular activity against rifampicin-resistant Mycobacterium tuberculosis ... 28993106
Mycobacterium tuberculosis IC50 = 56000.0 nM 4.25 Antitubercular activity against fluoroquinolone-resistant Mycobacterium tubercul... 28993106
Mycobacterium tuberculosis IC50 = 58000.0 nM 4.24 Antitubercular activity against rifampicin-resistant Mycobacterium tuberculosis ... 28993106

Literature References

PubMed DOI Target Context # Activities
28993106 10.1016/j.bmc.2017.09.037 Mycobacterium tuberculosis 23
26344593 10.1016/j.bmc.2015.08.014 Trypanosoma brucei brucei 4
26344593 10.1016/j.bmc.2015.08.014 Trypanosoma cruzi 3
27543881 10.1016/j.ejmech.2016.08.002 Unchecked 3
26344593 10.1016/j.bmc.2015.08.014 ADMET 3
26344593 10.1016/j.bmc.2015.08.014 Leishmania donovani 3
26344593 10.1016/j.bmc.2015.08.014 Unchecked 3
27543881 10.1016/j.ejmech.2016.08.002 Trypanosoma cruzi 2
26344593 10.1016/j.bmc.2015.08.014 L6 1
26344593 10.1016/j.bmc.2015.08.014 Mus musculus 1
26344593 10.1016/j.bmc.2015.08.014 Trypanosoma brucei rhodesiense 1
28993106 10.1016/j.bmc.2017.09.037 Vero 1
28993106 10.1016/j.bmc.2017.09.037 L6 1
27543881 10.1016/j.ejmech.2016.08.002 L6 1
27543881 10.1016/j.ejmech.2016.08.002 Leishmania donovani 1
27543881 10.1016/j.ejmech.2016.08.002 Trypanosoma brucei rhodesiense 1
27543881 10.1016/j.ejmech.2016.08.002 No relevant target 1

Data from ChEMBL 36 via Core Engine